6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol

C28H24Cl2F3N3O2S — CID 169175799

IUPAC6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol
SMILESO=S(N1CCC(Nc2ccnc3c(O)cc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C28H24Cl2F3N3O2S/c29-20-5-1-17(2-6-20)26(18-3-7-21(30)8-4-18)19-15-23-24(9-12-34-27(23)25(37)16-19)35-22-10-13-36(14-11-22)39(38)28(31,32)33/h1-9,12,15-16,22,26,37H,10-11,13-14H2,(H,34,35)
InChIKeyWWFOGTHEDQUCEE-UHFFFAOYSA-N
MW594.49 g/mol
LogP7.49
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol

6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol (PubChem CID 169175799) has the molecular formula C28H24Cl2F3N3O2S and a molecular weight of 594.49 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol
PubChem CID169175799
Molecular FormulaC28H24Cl2F3N3O2S
Molecular Weight594.49 g/mol
Exact Mass593.09
IUPAC Name6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol
SMILESO=S(N1CCC(Nc2ccnc3c(O)cc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C28H24Cl2F3N3O2S/c29-20-5-1-17(2-6-20)26(18-3-7-21(30)8-4-18)19-15-23-24(9-12-34-27(23)25(37)16-19)35-22-10-13-36(14-11-22)39(38)28(31,32)33/h1-9,12,15-16,22,26,37H,10-11,13-14H2,(H,34,35)
InChIKeyWWFOGTHEDQUCEE-UHFFFAOYSA-N
XLogP7.49
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.49
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

6-[Bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-ol
CID 118323944
5-[6-[Bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanoic acid
CID 118323971
8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
CID 118323981
5-[6-[Bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxypentanamide
CID 118324004
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[Bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 145982389
Ethyl 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyacetate
CID 145987549
N-[4-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxybutyl]acetamide
CID 118323970
6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
CID 118323987
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[Bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 126617685
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[Bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol
CID 139267929
10-(2-Aminoethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid)
CID 49797643
2-[6-[Bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyacetic acid
CID 145982136

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol (CID 169175799) is 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol is O=S(N1CCC(Nc2ccnc3c(O)cc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol?
The InChIKey is WWFOGTHEDQUCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F3N3O2S/c29-20-5-1-17(2-6-20)26(18-3-7-21(30)8-4-18)19-15-23-24(9-12-34-27(23)25(37)16-19)35-22-10-13-36(14-11-22)39(38)28(31,32)33/h1-9,12,15-16,22,26,37H,10-11,13-14H2,(H,34,35).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol?
6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol has a molecular weight of 594.49 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfinyl)piperidin-4-yl]amino]quinolin-8-ol is sourced from PubChem (CID 169175799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).